4-{[benzyl(methyl)amino]methyl}-7-methoxy-2H-chromen-2-one

• ChemBase ID: 206508
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)CN(Cc1ccccc1)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CN(Cc1ccccc1)C
• InChI: InChI=1S/C19H19NO3/c1-20(12-14-6-4-3-5-7-14)13-15-10-19(21)23-18-11-16(22-2)8-9-17(15)18/h3-11H,12-13H2,1-2H3
• InChIKey: BYJOZLRCKIHBAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[benzyl(methyl)amino]methyl}-7-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 4-{[benzyl(methyl)amino]methyl}-7-methoxychromen-2-one

Database IDs

• PubChem SID: 164262418
• PubChem CID: 1775786

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7415808
• LogD (pH = 7.4): 2.4851706
• Log P: 3.0775313
• Molar Refractivity: 90.4079 cm^3
• Polarizability: 34.861954 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds